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Chemical ID: 5711839
Chemical ID:
5711839
Name [?]:
N-(4-chlorophenyl)-4-oxo-3-propyl-phthalazine-1-carboxamide
SMILES [?]:
CCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H16ClN3O2/c1-2-11-22-18(24)15-6-4-3-5-14(15)16(21-22)17(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,8,20,22,19,23,3,21,18,12,7,13,15,5,24,17,14,4,16,6/E:(7,8)(9,10)/rA:24nCCCNCOCCCCCCCNCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4d13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6359 |
Area: | 542.324 |
Solvation: | -1.9222 |
Coulombic: | -41.0596 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.791 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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